REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bai_1_B DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDTGA DDTVISEEDW DATA SEQUENCE PTDWPVMEAA NPQIHGIGGG IPVRKSRDMI ELGVINRDGS LERPLLLFPL DATA SEQUENCE VAMTPVNILG RDCLQGLGLR LTNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 A N 5.275 128.104 122.820 0.014 0.000 2.839 2 A HA 0.386 nan 4.320 nan 0.000 0.303 2 A C -1.217 176.375 177.584 0.014 0.000 1.181 2 A CA 0.151 52.196 52.037 0.013 0.000 0.808 2 A CB 0.585 19.592 19.000 0.012 0.000 1.391 2 A HN 0.176 8.335 8.150 0.015 0.000 0.433 3 M N 2.245 121.854 119.600 0.015 0.000 2.080 3 M HA 0.085 nan 4.480 nan 0.000 0.350 3 M C -0.303 176.007 176.300 0.016 0.000 1.173 3 M CA -0.570 54.740 55.300 0.016 0.000 1.052 3 M CB 0.801 33.412 32.600 0.018 0.000 1.577 3 M HN -0.084 8.215 8.290 0.016 0.000 0.455 4 T N 6.681 121.245 114.554 0.016 0.000 2.832 4 T HA 0.102 nan 4.350 nan 0.000 0.296 4 T C -0.006 174.707 174.700 0.020 0.000 0.968 4 T CA -0.249 61.861 62.100 0.017 0.000 1.107 4 T CB 0.679 69.555 68.868 0.015 0.000 0.916 4 T HN 0.205 8.454 8.240 0.015 0.000 0.517 5 M N 5.420 125.034 119.600 0.023 0.000 2.292 5 M HA 0.001 nan 4.480 nan 0.000 0.342 5 M C -0.019 176.305 176.300 0.039 0.000 1.538 5 M CA -0.675 54.643 55.300 0.031 0.000 1.163 5 M CB -0.749 31.868 32.600 0.029 0.000 1.823 5 M HN 0.394 8.697 8.290 0.021 0.000 0.462 6 E N 3.602 123.829 120.200 0.046 0.000 2.263 6 E HA 0.277 nan 4.350 nan 0.000 0.264 6 E C -1.001 175.662 176.600 0.104 0.000 0.923 6 E CA -0.723 55.713 56.400 0.060 0.000 0.802 6 E CB 1.974 31.695 29.700 0.035 0.000 1.228 6 E HN 0.340 8.724 8.360 0.041 0.000 0.417 7 H N 2.674 121.748 119.070 0.006 0.000 2.403 7 H HA -0.189 nan 4.556 nan 0.000 0.298 7 H C 0.311 175.642 175.328 0.006 0.000 1.059 7 H CA 1.594 57.645 56.048 0.006 0.000 1.363 7 H CB 0.484 30.249 29.762 0.005 0.000 1.410 7 H HN 0.320 8.707 8.280 0.179 0.000 0.528 8 K N 0.105 120.471 120.400 -0.057 0.000 2.037 8 K HA -0.280 nan 4.320 nan 0.000 0.232 8 K C -0.241 176.292 176.600 -0.113 0.000 0.957 8 K CA 1.555 57.768 56.287 -0.124 0.000 1.069 8 K CB -0.468 32.006 32.500 -0.043 0.000 0.686 8 K HN 0.257 8.528 8.250 0.049 0.008 0.547 9 D N 0.648 121.019 120.400 -0.048 0.000 2.193 9 D HA 0.133 nan 4.640 nan 0.000 0.249 9 D C -0.604 175.690 176.300 -0.010 0.000 1.034 9 D CA -0.369 53.611 54.000 -0.033 0.000 0.902 9 D CB 0.758 41.546 40.800 -0.020 0.000 1.182 9 D HN -0.152 8.342 8.370 -0.027 -0.140 0.436 10 R N 0.594 121.090 120.500 -0.006 0.000 2.641 10 R HA 0.144 nan 4.340 nan 0.000 0.269 10 R C -1.481 174.829 176.300 0.016 0.000 1.074 10 R CA -1.193 54.913 56.100 0.010 0.000 1.133 10 R CB -0.291 30.016 30.300 0.011 0.000 1.029 10 R HN 0.209 8.472 8.270 -0.013 0.000 0.488 11 P HA 0.037 nan 4.420 nan 0.000 0.252 11 P C -2.080 175.234 177.300 0.023 0.000 1.727 11 P CA 0.256 63.370 63.100 0.022 0.000 1.134 11 P CB -0.866 30.849 31.700 0.024 0.000 1.876 12 L N 3.037 124.273 121.223 0.022 0.000 2.317 12 L HA 0.678 nan 4.340 nan 0.000 0.281 12 L C -0.838 176.050 176.870 0.030 0.000 1.024 12 L CA -0.844 54.011 54.840 0.025 0.000 0.810 12 L CB 1.881 43.953 42.059 0.022 0.000 1.240 12 L HN -0.323 7.891 8.230 0.019 0.028 0.427 13 V N -0.996 118.939 119.914 0.036 0.000 2.960 13 V HA 0.767 nan 4.120 nan 0.000 0.315 13 V C -2.552 173.577 176.094 0.058 0.000 1.087 13 V CA -3.473 58.853 62.300 0.044 0.000 0.982 13 V CB 3.852 35.700 31.823 0.042 0.000 1.039 13 V HN 1.060 9.166 8.190 0.037 0.106 0.437 14 R N 1.489 122.035 120.500 0.076 0.000 2.346 14 R HA 0.772 nan 4.340 nan 0.000 0.311 14 R C -1.336 175.042 176.300 0.130 0.000 0.983 14 R CA -0.716 55.453 56.100 0.116 0.000 0.880 14 R CB 1.828 32.207 30.300 0.131 0.000 1.100 14 R HN -0.120 8.193 8.270 0.072 0.000 0.453 15 V N 3.228 123.213 119.914 0.118 0.000 3.126 15 V HA 0.882 nan 4.120 nan 0.000 0.314 15 V C -1.977 174.061 176.094 -0.093 0.000 1.138 15 V CA -2.915 59.410 62.300 0.042 0.000 1.034 15 V CB 3.119 34.961 31.823 0.031 0.000 1.075 15 V HN 0.826 9.095 8.190 0.133 0.000 0.442 16 I N 0.971 121.415 120.570 -0.210 0.000 2.509 16 I HA 0.832 nan 4.170 nan 0.000 0.293 16 I C -2.044 173.962 176.117 -0.185 0.000 1.020 16 I CA -2.463 58.562 61.300 -0.459 0.000 1.088 16 I CB 2.944 40.627 38.000 -0.529 0.000 1.267 16 I HN -0.269 7.878 8.210 -0.105 0.000 0.430 17 L N 6.440 127.591 121.223 -0.120 0.000 2.386 17 L HA 0.634 nan 4.340 nan 0.000 0.271 17 L C -1.893 175.008 176.870 0.050 0.000 0.993 17 L CA -1.164 53.700 54.840 0.040 0.000 0.819 17 L CB 3.464 45.650 42.059 0.212 0.000 1.294 17 L HN 0.358 8.480 8.230 -0.180 0.000 0.414 18 T N 3.898 118.415 114.554 -0.061 0.000 2.841 18 T HA 0.352 nan 4.350 nan 0.000 0.285 18 T C -1.648 172.814 174.700 -0.396 0.000 0.991 18 T CA -0.447 61.555 62.100 -0.164 0.000 0.966 18 T CB 1.658 70.451 68.868 -0.125 0.000 0.962 18 T HN 0.419 8.615 8.240 -0.073 0.000 0.438 19 N N 6.561 124.813 118.700 -0.747 0.000 2.415 19 N HA 0.227 nan 4.740 nan 0.000 0.250 19 N C 0.761 176.004 175.510 -0.445 0.000 1.127 19 N CA -0.455 52.046 53.050 -0.916 0.000 0.945 19 N CB 0.969 38.468 38.487 -1.646 0.000 1.196 19 N HN 0.143 8.104 8.380 -0.699 0.000 0.499 20 T N 1.871 116.235 114.554 -0.317 0.000 3.317 20 T HA 0.201 nan 4.350 nan 0.000 0.250 20 T C 0.745 175.352 174.700 -0.155 0.000 1.106 20 T CA -0.615 61.365 62.100 -0.200 0.000 0.986 20 T CB -0.942 67.821 68.868 -0.174 0.000 1.010 20 T HN -0.306 7.734 8.240 -0.333 0.000 0.560 21 G N 1.523 110.231 108.800 -0.153 0.000 2.415 21 G HA2 0.191 nan 3.960 nan 0.000 0.269 21 G HA3 0.191 nan 3.960 nan 0.000 0.269 21 G C 0.021 174.920 174.900 -0.003 0.000 1.209 21 G CA -1.303 43.703 45.100 -0.156 0.000 0.835 21 G HN -0.326 8.022 8.290 -0.187 -0.171 0.534 22 S N 4.104 119.766 115.700 -0.062 0.000 3.870 22 S HA -0.025 nan 4.470 nan 0.000 0.198 22 S C -0.736 173.928 174.600 0.107 0.000 1.336 22 S CA 0.580 58.789 58.200 0.014 0.000 1.049 22 S CB -1.508 61.682 63.200 -0.016 0.000 1.412 22 S HN 0.370 8.608 8.310 -0.120 0.000 0.448 23 H N -0.991 118.047 119.070 -0.053 0.000 3.046 23 H HA 0.399 nan 4.556 nan 0.000 0.363 23 H C -2.752 172.554 175.328 -0.036 0.000 1.203 23 H CA -3.459 52.569 56.048 -0.034 0.000 1.169 23 H CB 0.142 29.890 29.762 -0.023 0.000 1.851 23 H HN 0.132 8.584 8.280 0.388 0.060 0.546 24 P HA -0.093 nan 4.420 nan 0.000 0.266 24 P C -1.072 176.070 177.300 -0.264 0.000 1.195 24 P CA 0.185 63.210 63.100 -0.125 0.000 0.768 24 P CB 0.608 32.272 31.700 -0.060 0.000 0.838 25 V N -4.402 115.413 119.914 -0.164 0.000 3.078 25 V HA 0.343 nan 4.120 nan 0.000 0.311 25 V C -0.904 175.188 176.094 -0.003 0.000 1.138 25 V CA -2.607 59.641 62.300 -0.088 0.000 1.007 25 V CB 3.253 35.062 31.823 -0.023 0.000 1.045 25 V HN -0.328 7.801 8.190 -0.101 0.000 0.432 26 K N 0.767 121.183 120.400 0.026 0.000 2.002 26 K HA -0.189 nan 4.320 nan 0.000 0.209 26 K C 0.240 176.855 176.600 0.024 0.000 1.048 26 K CA 1.753 58.044 56.287 0.006 0.000 0.930 26 K CB 0.470 32.957 32.500 -0.021 0.000 0.714 26 K HN 0.228 8.686 8.250 0.045 -0.182 0.438 27 Q N -1.641 118.200 119.800 0.068 0.000 2.274 27 Q HA 0.102 nan 4.340 nan 0.000 0.268 27 Q C -0.203 175.930 176.000 0.222 0.000 1.015 27 Q CA -0.675 55.179 55.803 0.086 0.000 0.775 27 Q CB 1.398 30.154 28.738 0.029 0.000 1.256 27 Q HN -0.065 8.267 8.270 0.104 0.000 0.442 28 R N 4.714 125.303 120.500 0.149 0.000 2.093 28 R HA -0.133 nan 4.340 nan 0.000 0.224 28 R C 0.168 176.594 176.300 0.210 0.000 1.101 28 R CA 2.032 58.205 56.100 0.120 0.000 0.979 28 R CB 0.517 30.803 30.300 -0.025 0.000 0.877 28 R HN 0.588 8.906 8.270 0.081 0.000 0.441 29 S N -2.718 113.073 115.700 0.152 0.000 2.449 29 S HA 0.456 nan 4.470 nan 0.000 0.310 29 S C -1.230 173.416 174.600 0.076 0.000 1.096 29 S CA -1.188 57.072 58.200 0.101 0.000 1.095 29 S CB 1.067 64.282 63.200 0.026 0.000 1.007 29 S HN -0.693 7.684 8.310 0.112 0.000 0.474 30 V N 2.005 121.932 119.914 0.021 0.000 2.789 30 V HA 0.492 nan 4.120 nan 0.000 0.311 30 V C -2.201 173.809 176.094 -0.141 0.000 1.073 30 V CA -2.122 60.156 62.300 -0.038 0.000 0.921 30 V CB 3.333 35.081 31.823 -0.126 0.000 1.009 30 V HN 0.299 8.522 8.190 0.055 0.000 0.426 31 Y N 3.471 123.776 120.300 0.009 0.000 2.330 31 Y HA 0.701 nan 4.550 nan 0.000 0.336 31 Y C -0.125 175.781 175.900 0.011 0.000 1.036 31 Y CA 0.325 58.435 58.100 0.017 0.000 1.125 31 Y CB 1.404 39.871 38.460 0.011 0.000 1.194 31 Y HN 0.025 8.427 8.280 0.204 0.000 0.469 32 I N -1.248 119.403 120.570 0.134 0.000 3.095 32 I HA 0.747 nan 4.170 nan 0.000 0.310 32 I C -2.131 174.045 176.117 0.099 0.000 1.196 32 I CA -1.927 59.430 61.300 0.094 0.000 0.985 32 I CB 4.788 42.829 38.000 0.068 0.000 1.250 32 I HN 0.590 8.871 8.210 0.119 0.000 0.446 33 T N 2.253 116.852 114.554 0.074 0.000 2.925 33 T HA 0.793 nan 4.350 nan 0.000 0.285 33 T C -1.672 173.060 174.700 0.054 0.000 1.021 33 T CA -1.004 61.135 62.100 0.065 0.000 1.042 33 T CB 1.649 70.549 68.868 0.053 0.000 1.037 33 T HN 0.293 8.571 8.240 0.064 0.000 0.481 34 A N 1.975 124.824 122.820 0.049 0.000 2.587 34 A HA 0.890 nan 4.320 nan 0.000 0.293 34 A C -3.050 174.554 177.584 0.035 0.000 1.087 34 A CA -1.073 50.989 52.037 0.042 0.000 0.692 34 A CB 3.708 22.735 19.000 0.046 0.000 1.291 34 A HN 0.922 9.102 8.150 0.050 0.000 0.407 35 L N -0.025 121.215 121.223 0.030 0.000 2.317 35 L HA 0.892 nan 4.340 nan 0.000 0.281 35 L C -1.750 175.135 176.870 0.026 0.000 1.024 35 L CA -1.970 52.886 54.840 0.026 0.000 0.810 35 L CB 3.526 45.599 42.059 0.023 0.000 1.240 35 L HN 0.337 8.584 8.230 0.029 0.000 0.427 36 L N 4.793 126.032 121.223 0.025 0.000 2.360 36 L HA 0.143 nan 4.340 nan 0.000 0.276 36 L C -0.857 176.026 176.870 0.022 0.000 1.121 36 L CA 0.603 55.458 54.840 0.024 0.000 0.845 36 L CB -0.174 41.898 42.059 0.023 0.000 1.143 36 L HN 0.829 8.961 8.230 0.025 0.113 0.452 37 D N 4.063 124.476 120.400 0.020 0.000 2.402 37 D HA 0.273 nan 4.640 nan 0.000 0.252 37 D C 0.473 176.783 176.300 0.017 0.000 1.294 37 D CA -0.604 53.407 54.000 0.019 0.000 0.948 37 D CB 2.343 43.154 40.800 0.018 0.000 1.202 37 D HN 0.125 8.507 8.370 0.020 0.000 0.561 38 T N 2.012 116.576 114.554 0.017 0.000 3.035 38 T HA 0.048 nan 4.350 nan 0.000 0.268 38 T C 1.198 175.906 174.700 0.014 0.000 1.109 38 T CA 1.723 63.832 62.100 0.015 0.000 1.119 38 T CB -0.204 68.672 68.868 0.014 0.000 0.900 38 T HN 0.487 8.737 8.240 0.018 0.000 0.503 39 G N 0.778 109.587 108.800 0.014 0.000 2.985 39 G HA2 0.069 nan 3.960 nan 0.000 0.209 39 G HA3 0.069 nan 3.960 nan 0.000 0.209 39 G C -1.490 173.418 174.900 0.014 0.000 1.165 39 G CA -0.625 44.483 45.100 0.014 0.000 0.776 39 G HN -0.238 8.017 8.290 0.016 0.044 0.541 40 A N 0.104 122.932 122.820 0.014 0.000 2.304 40 A HA 0.347 nan 4.320 nan 0.000 0.323 40 A C -1.304 176.287 177.584 0.012 0.000 1.195 40 A CA -1.049 50.995 52.037 0.012 0.000 0.826 40 A CB 1.750 20.756 19.000 0.010 0.000 1.184 40 A HN -0.696 7.283 8.150 0.014 0.179 0.496 41 D N 1.651 122.058 120.400 0.012 0.000 2.333 41 D HA -0.077 nan 4.640 nan 0.000 0.208 41 D C -1.230 175.077 176.300 0.011 0.000 0.984 41 D CA 1.431 55.438 54.000 0.012 0.000 0.873 41 D CB 0.766 41.574 40.800 0.013 0.000 0.935 41 D HN 0.490 8.867 8.370 0.012 0.000 0.521 42 D N -3.769 116.635 120.400 0.007 0.000 2.523 42 D HA 0.279 nan 4.640 nan 0.000 0.236 42 D C -1.074 175.229 176.300 0.004 0.000 1.094 42 D CA -1.014 52.989 54.000 0.006 0.000 0.942 42 D CB 3.991 44.788 40.800 -0.004 0.000 1.447 42 D HN -0.681 7.691 8.370 0.005 0.000 0.479 43 T N -3.490 111.068 114.554 0.008 0.000 2.845 43 T HA 0.264 nan 4.350 nan 0.000 0.288 43 T C -0.551 174.141 174.700 -0.013 0.000 0.980 43 T CA -1.283 60.822 62.100 0.008 0.000 1.071 43 T CB 0.956 69.838 68.868 0.024 0.000 0.941 43 T HN 0.206 8.454 8.240 0.014 0.000 0.487 44 V N 3.918 123.820 119.914 -0.020 0.000 2.524 44 V HA 0.658 nan 4.120 nan 0.000 0.297 44 V C -1.148 174.921 176.094 -0.041 0.000 1.035 44 V CA -0.786 61.482 62.300 -0.053 0.000 0.867 44 V CB 1.816 33.604 31.823 -0.058 0.000 1.004 44 V HN -0.006 8.181 8.190 -0.006 0.000 0.426 45 I N 6.101 126.626 120.570 -0.075 0.000 2.472 45 I HA 0.507 nan 4.170 nan 0.000 0.290 45 I C -0.585 175.503 176.117 -0.049 0.000 1.016 45 I CA -3.269 58.022 61.300 -0.015 0.000 1.348 45 I CB -0.147 37.886 38.000 0.056 0.000 1.417 45 I HN 0.261 8.383 8.210 -0.147 0.000 0.521 46 S N 4.331 120.043 115.700 0.020 0.000 2.572 46 S HA -0.138 nan 4.470 nan 0.000 0.279 46 S C 0.843 175.469 174.600 0.043 0.000 1.341 46 S CA 0.088 58.297 58.200 0.015 0.000 1.043 46 S CB 1.100 64.319 63.200 0.031 0.000 0.887 46 S HN 0.356 9.093 8.310 0.052 -0.396 0.516 47 E N 7.044 127.253 120.200 0.016 0.000 2.268 47 E HA -0.301 nan 4.350 nan 0.000 0.195 47 E C 0.462 177.113 176.600 0.086 0.000 0.995 47 E CA 2.502 58.933 56.400 0.052 0.000 0.836 47 E CB 0.017 29.727 29.700 0.016 0.000 0.763 47 E HN 0.118 8.473 8.360 -0.009 0.000 0.491 48 E N -1.392 118.840 120.200 0.053 0.000 2.017 48 E HA -0.226 nan 4.350 nan 0.000 0.193 48 E C 0.978 177.599 176.600 0.035 0.000 0.997 48 E CA 2.513 58.935 56.400 0.035 0.000 0.804 48 E CB 0.150 29.865 29.700 0.024 0.000 0.757 48 E HN -0.780 7.564 8.360 0.038 0.039 0.448 49 D N -4.198 116.236 120.400 0.057 0.000 2.349 49 D HA 0.067 nan 4.640 nan 0.000 0.215 49 D C -0.122 176.204 176.300 0.045 0.000 1.016 49 D CA 0.662 54.683 54.000 0.035 0.000 0.870 49 D CB 0.377 41.210 40.800 0.055 0.000 0.917 49 D HN -0.154 8.260 8.370 0.073 0.000 0.524 50 W N 1.799 123.013 121.300 -0.142 0.000 2.356 50 W HA 0.221 nan 4.660 nan 0.000 0.311 50 W C -2.253 174.075 176.519 -0.318 0.000 1.328 50 W CA -2.376 54.847 57.345 -0.204 0.000 1.251 50 W CB 0.999 30.406 29.460 -0.089 0.000 1.280 50 W HN -0.601 7.582 8.180 0.260 0.154 0.524 51 P HA -0.052 nan 4.420 nan 0.000 0.268 51 P C -1.408 175.448 177.300 -0.741 0.000 1.485 51 P CA -0.180 62.380 63.100 -0.900 0.000 1.102 51 P CB -0.530 30.280 31.700 -1.484 0.000 1.501 52 T N 7.193 121.586 114.554 -0.269 0.000 3.121 52 T HA -0.154 nan 4.350 nan 0.000 0.256 52 T C -0.751 173.919 174.700 -0.051 0.000 0.942 52 T CA 1.729 63.815 62.100 -0.023 0.000 1.158 52 T CB -1.494 67.447 68.868 0.121 0.000 0.963 52 T HN 0.078 8.204 8.240 -0.172 0.010 0.660 53 D N 1.901 122.270 120.400 -0.052 0.000 2.788 53 D HA -0.008 nan 4.640 nan 0.000 0.447 53 D C -1.112 175.325 176.300 0.228 0.000 1.215 53 D CA 0.327 54.351 54.000 0.040 0.000 1.028 53 D CB 1.172 41.961 40.800 -0.020 0.000 1.694 53 D HN 0.298 8.560 8.370 -0.112 0.041 0.352 54 W N 1.775 123.024 121.300 -0.086 0.000 2.294 54 W HA 0.454 nan 4.660 nan 0.000 0.314 54 W C -1.661 175.005 176.519 0.245 0.000 1.044 54 W CA -3.759 53.576 57.345 -0.017 0.000 1.284 54 W CB -0.314 28.906 29.460 -0.400 0.000 1.231 54 W HN -0.466 7.775 8.180 0.103 0.000 0.419 55 P HA 0.039 nan 4.420 nan 0.000 0.272 55 P C -1.473 176.045 177.300 0.362 0.000 1.230 55 P CA -0.153 63.152 63.100 0.341 0.000 0.788 55 P CB 0.604 32.456 31.700 0.254 0.000 0.949 56 V N -6.068 114.001 119.914 0.259 0.000 3.126 56 V HA 0.796 nan 4.120 nan 0.000 0.314 56 V C -1.520 174.637 176.094 0.105 0.000 1.138 56 V CA -2.733 59.677 62.300 0.183 0.000 1.034 56 V CB 3.867 35.761 31.823 0.118 0.000 1.075 56 V HN 0.049 8.368 8.190 0.215 0.000 0.442 57 M N -2.205 117.430 119.600 0.060 0.000 2.530 57 M HA 0.469 nan 4.480 nan 0.000 0.307 57 M C -0.163 176.139 176.300 0.003 0.000 1.161 57 M CA -1.399 53.916 55.300 0.025 0.000 0.903 57 M CB 3.636 36.238 32.600 0.005 0.000 1.711 57 M HN 0.699 8.987 8.290 0.051 0.032 0.451 58 E N 0.952 121.150 120.200 -0.003 0.000 2.482 58 E HA -0.148 nan 4.350 nan 0.000 0.196 58 E C -0.204 176.381 176.600 -0.025 0.000 1.047 58 E CA -0.292 56.099 56.400 -0.015 0.000 0.869 58 E CB -0.594 29.100 29.700 -0.010 0.000 0.836 58 E HN 0.562 8.924 8.360 0.002 0.000 0.520 59 A N -1.276 121.528 122.820 -0.027 0.000 2.551 59 A HA -0.250 nan 4.320 nan 0.000 0.234 59 A C 0.260 177.821 177.584 -0.037 0.000 1.365 59 A CA 1.053 53.068 52.037 -0.037 0.000 1.311 59 A CB 0.507 19.476 19.000 -0.051 0.000 0.999 59 A HN -0.333 7.718 8.150 -0.022 0.085 0.464 60 A N 1.915 124.714 122.820 -0.035 0.000 4.785 60 A HA -0.279 nan 4.320 nan 0.000 0.313 60 A C -0.586 176.988 177.584 -0.017 0.000 1.980 60 A CA 1.623 53.643 52.037 -0.028 0.000 0.726 60 A CB -0.869 18.113 19.000 -0.031 0.000 1.312 60 A HN 0.565 8.693 8.150 -0.037 0.000 0.384 61 N N 1.196 119.886 118.700 -0.016 0.000 2.369 61 N HA 0.265 nan 4.740 nan 0.000 0.287 61 N C -3.361 172.135 175.510 -0.023 0.000 1.067 61 N CA -1.694 51.354 53.050 -0.003 0.000 0.888 61 N CB 1.796 40.294 38.487 0.018 0.000 1.616 61 N HN 0.190 8.556 8.380 -0.024 0.000 0.482 62 P HA -0.024 nan 4.420 nan 0.000 0.244 62 P C -1.196 176.030 177.300 -0.123 0.000 1.723 62 P CA -0.075 62.987 63.100 -0.063 0.000 1.110 62 P CB -0.795 30.876 31.700 -0.047 0.000 1.972 63 Q N 1.580 121.308 119.800 -0.119 0.000 0.874 63 Q HA -0.196 nan 4.340 nan 0.000 0.906 63 Q C 0.004 175.771 176.000 -0.389 0.000 0.861 63 Q CA 1.342 57.030 55.803 -0.192 0.000 0.878 63 Q CB 0.814 29.505 28.738 -0.079 0.000 1.554 63 Q HN 0.230 8.426 8.270 -0.082 0.024 0.151 64 I N -4.657 115.747 120.570 -0.277 0.000 7.322 64 I HA -0.302 nan 4.170 nan 0.000 0.126 64 I C -1.660 174.225 176.117 -0.386 0.000 1.835 64 I CA 0.596 61.752 61.300 -0.241 0.000 2.047 64 I CB -2.995 34.902 38.000 -0.172 0.000 3.627 64 I HN 0.283 8.394 8.210 -0.164 0.000 0.172 65 H N 3.787 122.851 119.070 -0.010 0.000 2.622 65 H HA 0.755 nan 4.556 nan 0.000 0.363 65 H C -0.350 174.974 175.328 -0.006 0.000 1.151 65 H CA -1.167 54.877 56.048 -0.008 0.000 1.184 65 H CB 2.958 32.716 29.762 -0.007 0.000 1.643 65 H HN 0.241 8.466 8.280 -0.091 0.000 0.531 66 G N -0.098 108.763 108.800 0.102 0.000 2.495 66 G HA2 0.155 nan 3.960 nan 0.000 0.294 66 G HA3 0.155 nan 3.960 nan 0.000 0.294 66 G C -1.886 173.044 174.900 0.051 0.000 1.397 66 G CA -0.085 45.049 45.100 0.057 0.000 0.790 66 G HN -0.133 8.233 8.290 0.125 0.000 0.486 67 I N -2.387 118.202 120.570 0.033 0.000 2.573 67 I HA 0.201 nan 4.170 nan 0.000 0.295 67 I C -0.877 175.255 176.117 0.025 0.000 1.141 67 I CA 0.300 61.616 61.300 0.027 0.000 1.364 67 I CB -2.552 35.459 38.000 0.019 0.000 1.447 67 I HN 0.147 8.374 8.210 0.028 0.000 0.571 68 G N 7.478 116.297 108.800 0.031 0.000 4.308 68 G HA2 0.007 nan 3.960 nan 0.000 0.198 68 G HA3 0.007 nan 3.960 nan 0.000 0.198 68 G C -0.932 173.989 174.900 0.036 0.000 0.980 68 G CA 0.042 45.157 45.100 0.026 0.000 0.961 68 G HN 0.263 8.570 8.290 0.038 0.005 0.318 69 G N 0.790 109.626 108.800 0.059 0.000 2.480 69 G HA2 -0.140 nan 3.960 nan 0.000 0.109 69 G HA3 -0.140 nan 3.960 nan 0.000 0.109 69 G C -2.840 172.155 174.900 0.157 0.000 1.172 69 G CA 0.392 45.547 45.100 0.091 0.000 1.091 69 G HN -0.419 7.910 8.290 0.065 0.000 0.464 70 G N -1.325 107.551 108.800 0.126 0.000 2.519 70 G HA2 0.872 nan 3.960 nan 0.000 0.307 70 G HA3 0.872 nan 3.960 nan 0.000 0.307 70 G C -2.003 172.859 174.900 -0.065 0.000 1.266 70 G CA -1.190 43.917 45.100 0.012 0.000 0.970 70 G HN -0.243 8.101 8.290 0.090 0.000 0.481 71 I N 1.702 122.182 120.570 -0.150 0.000 2.619 71 I HA 0.182 nan 4.170 nan 0.000 0.292 71 I C -2.108 173.939 176.117 -0.116 0.000 1.100 71 I CA -3.368 57.873 61.300 -0.098 0.000 1.043 71 I CB 3.070 41.023 38.000 -0.078 0.000 1.239 71 I HN 0.654 8.610 8.210 -0.270 0.092 0.420 72 P HA 0.006 nan 4.420 nan 0.000 0.268 72 P C -1.918 175.332 177.300 -0.083 0.000 1.208 72 P CA 0.010 63.067 63.100 -0.071 0.000 0.777 72 P CB 0.594 32.267 31.700 -0.045 0.000 0.875 73 V N -5.706 114.159 119.914 -0.082 0.000 3.040 73 V HA 0.628 nan 4.120 nan 0.000 0.312 73 V C -1.033 175.014 176.094 -0.078 0.000 1.115 73 V CA -2.610 59.636 62.300 -0.091 0.000 0.998 73 V CB 3.128 34.893 31.823 -0.096 0.000 1.042 73 V HN -0.004 8.143 8.190 -0.072 0.000 0.433 74 R N -0.049 120.391 120.500 -0.100 0.000 2.905 74 R HA 0.822 nan 4.340 nan 0.000 0.260 74 R C -1.977 174.260 176.300 -0.104 0.000 1.086 74 R CA -1.547 54.505 56.100 -0.082 0.000 0.978 74 R CB 4.347 34.597 30.300 -0.084 0.000 1.215 74 R HN 0.604 8.794 8.270 -0.133 0.000 0.480 75 K N -1.065 119.298 120.400 -0.062 0.000 2.501 75 K HA 0.571 nan 4.320 nan 0.000 0.252 75 K C -1.131 175.499 176.600 0.050 0.000 0.934 75 K CA -1.214 55.048 56.287 -0.042 0.000 0.797 75 K CB 3.566 36.052 32.500 -0.024 0.000 1.270 75 K HN 0.932 9.149 8.250 -0.026 0.017 0.431 76 S N 5.372 121.144 115.700 0.121 0.000 2.546 76 S HA -0.152 nan 4.470 nan 0.000 0.290 76 S C -0.129 174.692 174.600 0.369 0.000 1.290 76 S CA 1.116 59.517 58.200 0.334 0.000 1.069 76 S CB 0.353 63.869 63.200 0.527 0.000 0.846 76 S HN 0.456 8.797 8.310 0.051 0.000 0.495 77 R N 4.995 125.679 120.500 0.307 0.000 2.061 77 R HA -0.220 nan 4.340 nan 0.000 0.230 77 R C -0.009 176.480 176.300 0.314 0.000 1.140 77 R CA 2.081 58.319 56.100 0.230 0.000 0.940 77 R CB 0.525 30.913 30.300 0.147 0.000 0.839 77 R HN 0.253 8.719 8.270 0.327 0.000 0.429 78 D N -1.640 118.868 120.400 0.180 0.000 2.350 78 D HA -0.028 nan 4.640 nan 0.000 0.249 78 D C -0.491 175.745 176.300 -0.107 0.000 1.119 78 D CA 0.125 54.136 54.000 0.017 0.000 0.886 78 D CB 0.427 41.149 40.800 -0.129 0.000 1.195 78 D HN -0.146 8.337 8.370 0.188 0.000 0.437 79 M N 2.850 122.220 119.600 -0.383 0.000 2.252 79 M HA -0.021 nan 4.480 nan 0.000 0.348 79 M C -1.321 174.707 176.300 -0.453 0.000 1.334 79 M CA 1.380 56.151 55.300 -0.882 0.000 1.071 79 M CB 0.763 32.977 32.600 -0.643 0.000 1.763 79 M HN 0.205 8.371 8.290 -0.207 0.000 0.452 80 I N 4.553 124.898 120.570 -0.375 0.000 2.493 80 I HA 0.539 nan 4.170 nan 0.000 0.298 80 I C -1.887 174.130 176.117 -0.166 0.000 0.998 80 I CA -3.289 57.894 61.300 -0.195 0.000 1.137 80 I CB 1.425 39.442 38.000 0.028 0.000 1.310 80 I HN 1.068 8.880 8.210 -0.473 0.115 0.445 81 E N 6.432 126.550 120.200 -0.136 0.000 2.156 81 E HA 0.644 nan 4.350 nan 0.000 0.279 81 E C -2.152 174.415 176.600 -0.055 0.000 0.965 81 E CA -1.593 54.748 56.400 -0.097 0.000 0.789 81 E CB 2.436 32.077 29.700 -0.098 0.000 1.098 81 E HN 0.233 8.498 8.360 -0.159 0.000 0.397 82 L N 7.454 128.657 121.223 -0.033 0.000 2.333 82 L HA 0.731 nan 4.340 nan 0.000 0.280 82 L C -2.071 174.790 176.870 -0.015 0.000 1.004 82 L CA -1.702 53.132 54.840 -0.010 0.000 0.820 82 L CB 3.298 45.368 42.059 0.019 0.000 1.247 82 L HN 0.813 8.911 8.230 -0.037 0.110 0.416 83 G N 4.841 113.627 108.800 -0.023 0.000 2.530 83 G HA2 0.431 nan 3.960 nan 0.000 0.316 83 G HA3 0.431 nan 3.960 nan 0.000 0.316 83 G C -2.545 172.361 174.900 0.010 0.000 1.298 83 G CA -1.161 43.933 45.100 -0.010 0.000 0.948 83 G HN 0.041 8.307 8.290 -0.040 0.000 0.486 84 V N 5.647 125.575 119.914 0.023 0.000 2.339 84 V HA 0.230 nan 4.120 nan 0.000 0.261 84 V C -0.455 175.668 176.094 0.049 0.000 1.058 84 V CA -0.703 61.619 62.300 0.037 0.000 0.897 84 V CB -0.438 31.404 31.823 0.032 0.000 1.052 84 V HN 0.544 8.745 8.190 0.019 0.000 0.480 85 I N 9.928 130.542 120.570 0.073 0.000 2.396 85 I HA 0.106 nan 4.170 nan 0.000 0.289 85 I C -1.267 174.888 176.117 0.063 0.000 1.056 85 I CA -0.183 61.167 61.300 0.083 0.000 1.365 85 I CB -0.533 37.554 38.000 0.145 0.000 1.407 85 I HN -0.194 8.067 8.210 0.086 0.000 0.509 86 N N 8.352 127.079 118.700 0.045 0.000 2.478 86 N HA 0.151 nan 4.740 nan 0.000 0.275 86 N C -0.805 174.723 175.510 0.029 0.000 1.221 86 N CA -1.686 51.385 53.050 0.035 0.000 0.979 86 N CB 1.446 39.950 38.487 0.027 0.000 1.202 86 N HN 0.668 8.969 8.380 0.042 0.104 0.564 87 R N -0.354 120.159 120.500 0.022 0.000 2.630 87 R HA -0.286 nan 4.340 nan 0.000 0.286 87 R C -0.982 175.326 176.300 0.013 0.000 1.391 87 R CA 2.084 58.194 56.100 0.016 0.000 1.027 87 R CB -1.402 28.905 30.300 0.012 0.000 1.099 87 R HN 0.446 8.729 8.270 0.022 0.000 0.525 88 D N 0.982 121.389 120.400 0.013 0.000 4.120 88 D HA -0.088 nan 4.640 nan 0.000 0.323 88 D C 0.544 176.851 176.300 0.012 0.000 0.450 88 D CA 0.073 54.078 54.000 0.009 0.000 0.745 88 D CB -0.152 40.654 40.800 0.010 0.000 1.601 88 D HN 0.141 8.500 8.370 0.015 0.020 0.146 89 G N -1.431 107.381 108.800 0.020 0.000 2.199 89 G HA2 -0.430 nan 3.960 nan 0.000 0.254 89 G HA3 -0.430 nan 3.960 nan 0.000 0.254 89 G C -0.244 174.679 174.900 0.037 0.000 0.982 89 G CA 0.209 45.326 45.100 0.029 0.000 0.632 89 G HN 0.303 8.608 8.290 0.024 0.000 0.529 90 S N 2.928 118.645 115.700 0.029 0.000 2.481 90 S HA -0.018 nan 4.470 nan 0.000 0.282 90 S C -0.248 174.372 174.600 0.034 0.000 1.243 90 S CA 0.077 58.293 58.200 0.028 0.000 1.078 90 S CB 0.283 63.495 63.200 0.021 0.000 0.916 90 S HN -0.399 8.100 8.310 0.024 -0.174 0.495 91 L N 1.504 122.750 121.223 0.037 0.000 2.439 91 L HA 0.530 nan 4.340 nan 0.000 0.261 91 L C -0.211 176.676 176.870 0.027 0.000 1.153 91 L CA -0.605 54.258 54.840 0.038 0.000 0.808 91 L CB 0.737 42.820 42.059 0.040 0.000 1.126 91 L HN -0.063 8.188 8.230 0.035 0.000 0.460 92 E N 1.023 121.238 120.200 0.025 0.000 4.145 92 E HA 0.087 nan 4.350 nan 0.000 0.483 92 E C -1.033 175.575 176.600 0.014 0.000 0.739 92 E CA -0.853 55.558 56.400 0.019 0.000 2.968 92 E CB 0.823 30.535 29.700 0.019 0.000 2.129 92 E HN 0.137 8.416 8.360 0.028 0.098 0.614 93 R N 1.006 121.513 120.500 0.011 0.000 2.297 93 R HA 0.373 nan 4.340 nan 0.000 0.308 93 R C -2.150 174.152 176.300 0.003 0.000 1.029 93 R CA -2.401 53.703 56.100 0.006 0.000 0.929 93 R CB 0.104 30.407 30.300 0.006 0.000 1.046 93 R HN 0.146 8.423 8.270 0.012 0.000 0.461 94 P HA 0.074 nan 4.420 nan 0.000 0.276 94 P C -1.627 175.664 177.300 -0.013 0.000 1.235 94 P CA -0.149 62.944 63.100 -0.011 0.000 0.772 94 P CB 0.541 32.231 31.700 -0.017 0.000 0.871 95 L N 3.185 124.398 121.223 -0.016 0.000 2.319 95 L HA 0.444 nan 4.340 nan 0.000 0.267 95 L C -1.352 175.496 176.870 -0.037 0.000 1.011 95 L CA -0.771 54.059 54.840 -0.016 0.000 0.818 95 L CB 3.006 45.063 42.059 -0.003 0.000 1.316 95 L HN 0.203 8.423 8.230 -0.016 0.000 0.432 96 L N 1.404 122.599 121.223 -0.048 0.000 2.406 96 L HA 0.794 nan 4.340 nan 0.000 0.272 96 L C -1.355 175.445 176.870 -0.117 0.000 0.980 96 L CA -0.788 53.990 54.840 -0.103 0.000 0.831 96 L CB 1.211 43.203 42.059 -0.111 0.000 1.253 96 L HN -0.012 8.201 8.230 -0.028 0.000 0.406 97 L N -2.546 118.565 121.223 -0.188 0.000 2.630 97 L HA 0.524 nan 4.340 nan 0.000 0.249 97 L C -1.904 174.765 176.870 -0.337 0.000 1.130 97 L CA -0.967 53.791 54.840 -0.137 0.000 0.987 97 L CB 2.554 44.636 42.059 0.039 0.000 1.575 97 L HN 0.599 8.704 8.230 -0.208 0.000 0.386 98 F N -2.911 117.063 119.950 0.039 0.000 2.809 98 F HA 0.475 nan 4.527 nan 0.000 0.369 98 F C -2.065 173.745 175.800 0.017 0.000 1.225 98 F CA -2.137 55.893 58.000 0.049 0.000 1.201 98 F CB 0.206 39.222 39.000 0.026 0.000 1.527 98 F HN 0.207 8.715 8.300 0.347 0.000 0.565 99 P HA 0.002 nan 4.420 nan 0.000 0.270 99 P C -1.469 175.789 177.300 -0.071 0.000 1.221 99 P CA -0.328 62.790 63.100 0.029 0.000 0.788 99 P CB 0.589 32.296 31.700 0.012 0.000 0.904 100 L N -1.294 119.866 121.223 -0.104 0.000 2.379 100 L HA 0.594 nan 4.340 nan 0.000 0.269 100 L C -0.902 175.807 176.870 -0.268 0.000 1.084 100 L CA -0.464 54.290 54.840 -0.144 0.000 0.802 100 L CB 1.250 43.254 42.059 -0.092 0.000 1.175 100 L HN -0.492 7.694 8.230 -0.072 0.000 0.448 101 V N -0.426 119.300 119.914 -0.313 0.000 2.483 101 V HA 0.775 nan 4.120 nan 0.000 0.297 101 V C -1.872 174.084 176.094 -0.231 0.000 1.027 101 V CA -1.178 60.876 62.300 -0.410 0.000 0.855 101 V CB 1.430 32.805 31.823 -0.746 0.000 0.995 101 V HN 0.626 8.567 8.190 -0.239 0.105 0.424 102 A N 6.245 128.962 122.820 -0.171 0.000 2.599 102 A HA 0.672 nan 4.320 nan 0.000 0.290 102 A C -1.985 175.556 177.584 -0.072 0.000 1.101 102 A CA -0.531 51.442 52.037 -0.106 0.000 0.674 102 A CB 3.918 22.860 19.000 -0.097 0.000 1.277 102 A HN -0.082 7.961 8.150 -0.178 0.000 0.419 103 M N 0.613 120.183 119.600 -0.050 0.000 3.596 103 M HA -0.023 nan 4.480 nan 0.000 0.212 103 M C -0.791 175.493 176.300 -0.027 0.000 1.519 103 M CA -1.965 53.317 55.300 -0.029 0.000 1.670 103 M CB -1.722 30.865 32.600 -0.021 0.000 1.113 103 M HN 0.447 8.706 8.290 -0.052 0.000 0.565 104 T N 4.766 119.303 114.554 -0.028 0.000 2.856 104 T HA 0.421 nan 4.350 nan 0.000 0.292 104 T C -0.626 174.070 174.700 -0.007 0.000 0.980 104 T CA -2.544 59.544 62.100 -0.020 0.000 1.091 104 T CB -0.565 68.290 68.868 -0.022 0.000 0.936 104 T HN 0.148 8.306 8.240 -0.033 0.062 0.503 105 P HA -0.073 nan 4.420 nan 0.000 0.222 105 P C -0.623 176.681 177.300 0.007 0.000 1.147 105 P CA 1.758 64.859 63.100 0.003 0.000 0.790 105 P CB 0.290 31.992 31.700 0.004 0.000 0.780 106 V N -2.389 117.529 119.914 0.007 0.000 3.188 106 V HA 0.193 nan 4.120 nan 0.000 0.305 106 V C -2.095 174.008 176.094 0.015 0.000 1.232 106 V CA -2.602 59.706 62.300 0.014 0.000 1.043 106 V CB 3.291 35.123 31.823 0.015 0.000 1.068 106 V HN -0.824 7.337 8.190 0.003 0.031 0.439 107 N N 2.261 120.976 118.700 0.025 0.000 2.458 107 N HA 0.249 nan 4.740 nan 0.000 0.270 107 N C -1.035 174.490 175.510 0.025 0.000 1.102 107 N CA 0.466 53.533 53.050 0.029 0.000 0.967 107 N CB 1.042 39.559 38.487 0.051 0.000 1.078 107 N HN 0.277 8.675 8.380 0.029 0.000 0.471 108 I N 3.286 123.867 120.570 0.017 0.000 2.377 108 I HA 0.472 nan 4.170 nan 0.000 0.293 108 I C -0.977 175.152 176.117 0.021 0.000 0.987 108 I CA -0.721 60.589 61.300 0.017 0.000 1.185 108 I CB 2.277 40.281 38.000 0.008 0.000 1.341 108 I HN 0.970 9.076 8.210 0.010 0.110 0.455 109 L N 8.185 129.423 121.223 0.024 0.000 2.288 109 L HA 0.379 nan 4.340 nan 0.000 0.283 109 L C -0.582 176.300 176.870 0.021 0.000 1.072 109 L CA -1.325 53.530 54.840 0.025 0.000 0.862 109 L CB -0.978 41.098 42.059 0.029 0.000 1.245 109 L HN 0.763 9.007 8.230 0.024 0.000 0.432 110 G N 1.530 110.341 108.800 0.018 0.000 2.651 110 G HA2 0.099 nan 3.960 nan 0.000 0.260 110 G HA3 0.099 nan 3.960 nan 0.000 0.260 110 G C -0.005 174.906 174.900 0.018 0.000 1.216 110 G CA -0.733 44.377 45.100 0.016 0.000 0.913 110 G HN -0.373 7.928 8.290 0.018 0.000 0.535 111 R N -0.127 120.383 120.500 0.016 0.000 2.103 111 R HA -0.509 nan 4.340 nan 0.000 0.242 111 R C 2.271 178.581 176.300 0.018 0.000 1.142 111 R CA 4.332 60.442 56.100 0.016 0.000 0.960 111 R CB 0.041 30.350 30.300 0.014 0.000 0.858 111 R HN 0.673 8.842 8.270 0.015 0.109 0.439 112 D N -1.959 118.452 120.400 0.019 0.000 2.106 112 D HA -0.246 nan 4.640 nan 0.000 0.191 112 D C 1.986 178.301 176.300 0.024 0.000 0.997 112 D CA 2.704 56.717 54.000 0.022 0.000 0.834 112 D CB -0.861 39.955 40.800 0.026 0.000 0.956 112 D HN -0.330 8.037 8.370 0.018 0.013 0.448 113 C N -4.061 115.254 119.300 0.025 0.000 2.626 113 C HA 0.240 nan 4.460 nan 0.000 0.266 113 C C 0.707 175.709 174.990 0.021 0.000 1.317 113 C CA -0.688 58.344 59.018 0.024 0.000 1.716 113 C CB -1.240 26.516 27.740 0.027 0.000 1.819 113 C HN -0.460 7.785 8.230 0.025 0.000 0.578 114 L N 0.914 122.148 121.223 0.020 0.000 2.307 114 L HA 0.036 nan 4.340 nan 0.000 0.211 114 L C 0.864 177.744 176.870 0.016 0.000 1.099 114 L CA 2.297 57.148 54.840 0.018 0.000 0.816 114 L CB 1.133 43.202 42.059 0.018 0.000 0.952 114 L HN -0.373 7.724 8.230 0.020 0.145 0.455 115 Q N -2.146 117.663 119.800 0.016 0.000 2.319 115 Q HA 0.001 nan 4.340 nan 0.000 0.202 115 Q C 1.559 177.567 176.000 0.014 0.000 0.896 115 Q CA 1.378 57.190 55.803 0.014 0.000 0.942 115 Q CB -0.446 28.301 28.738 0.014 0.000 1.083 115 Q HN 0.234 8.408 8.270 0.017 0.106 0.510 116 G N -0.633 108.176 108.800 0.015 0.000 2.838 116 G HA2 0.006 nan 3.960 nan 0.000 0.210 116 G HA3 0.006 nan 3.960 nan 0.000 0.210 116 G C -0.560 174.348 174.900 0.013 0.000 1.153 116 G CA 0.220 45.328 45.100 0.014 0.000 0.778 116 G HN -0.113 8.083 8.290 0.017 0.103 0.539 117 L N -2.945 118.286 121.223 0.014 0.000 2.585 117 L HA 0.013 nan 4.340 nan 0.000 0.226 117 L C 0.678 177.556 176.870 0.012 0.000 1.113 117 L CA 0.063 54.911 54.840 0.013 0.000 0.876 117 L CB 0.108 42.177 42.059 0.015 0.000 1.072 117 L HN -0.688 7.400 8.230 0.015 0.151 0.468 118 G N -1.229 107.578 108.800 0.012 0.000 2.179 118 G HA2 -0.420 nan 3.960 nan 0.000 0.260 118 G HA3 -0.420 nan 3.960 nan 0.000 0.260 118 G C 0.028 174.935 174.900 0.011 0.000 0.977 118 G CA 0.200 45.306 45.100 0.011 0.000 0.641 118 G HN -0.196 7.994 8.290 0.013 0.108 0.533 119 L N 0.020 121.251 121.223 0.013 0.000 2.543 119 L HA -0.200 nan 4.340 nan 0.000 0.285 119 L C -0.578 176.299 176.870 0.012 0.000 1.236 119 L CA 1.468 56.316 54.840 0.013 0.000 0.871 119 L CB 0.205 42.273 42.059 0.015 0.000 1.121 119 L HN -0.731 7.451 8.230 0.013 0.056 0.501 120 R N 4.635 125.142 120.500 0.011 0.000 2.604 120 R HA 0.194 nan 4.340 nan 0.000 0.270 120 R C -1.906 174.400 176.300 0.010 0.000 1.052 120 R CA -1.046 55.060 56.100 0.010 0.000 0.902 120 R CB 1.691 31.996 30.300 0.009 0.000 1.233 120 R HN -0.053 8.223 8.270 0.012 0.000 0.455 121 L N 1.618 122.847 121.223 0.010 0.000 2.350 121 L HA 0.254 nan 4.340 nan 0.000 0.275 121 L C 0.387 177.262 176.870 0.009 0.000 1.099 121 L CA -0.490 54.356 54.840 0.010 0.000 0.808 121 L CB -0.243 41.822 42.059 0.010 0.000 1.149 121 L HN 0.190 8.426 8.230 0.009 0.000 0.442 122 T N 0.948 115.507 114.554 0.009 0.000 2.840 122 T HA 0.264 nan 4.350 nan 0.000 0.317 122 T C -1.271 173.434 174.700 0.008 0.000 1.401 122 T CA -0.377 61.727 62.100 0.008 0.000 1.028 122 T CB 1.378 70.250 68.868 0.007 0.000 1.317 122 T HN 0.212 8.458 8.240 0.010 0.000 0.495 123 N N 1.892 120.596 118.700 0.007 0.000 2.307 123 N HA 0.223 nan 4.740 nan 0.000 0.248 123 N C 0.047 175.561 175.510 0.006 0.000 1.322 123 N CA 0.247 53.301 53.050 0.007 0.000 0.861 123 N CB 0.108 38.598 38.487 0.006 0.000 1.303 123 N HN 0.252 8.636 8.380 0.006 0.000 0.498 124 L N 0.000 121.226 121.223 0.006 0.000 2.949 124 L HA 0.000 nan 4.340 nan 0.000 0.249 124 L CA 0.000 54.843 54.840 0.005 0.000 0.813 124 L CB 0.000 42.062 42.059 0.005 0.000 0.961 124 L HN 0.000 8.234 8.230 0.006 0.000 0.502